3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid

C23H19ClN2O6S — CID 59744328

IUPAC3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)COC3=O)nc3sc4c(c23)CCC(C(=O)O)C4)cc1
InChIInChI=1S/C23H19ClN2O6S/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(22(28)29)8-16(14)33-21(19)25-15(20(18)24)9-26-17(27)10-32-23(26)30/h2-3,5-6,12H,4,7-10H2,1H3,(H,28,29)
InChIKeyOVYHKILUUVXZJK-UHFFFAOYSA-N
MW486.93 g/mol
LogP4.29
Rot. Bonds5

About 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid

3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (PubChem CID 59744328) has the molecular formula C23H19ClN2O6S and a molecular weight of 486.93 g/mol. Its IUPAC name is 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
PubChem CID59744328
Molecular FormulaC23H19ClN2O6S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC Name3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)COC3=O)nc3sc4c(c23)CCC(C(=O)O)C4)cc1
InChIInChI=1S/C23H19ClN2O6S/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(22(28)29)8-16(14)33-21(19)25-15(20(18)24)9-26-17(27)10-32-23(26)30/h2-3,5-6,12H,4,7-10H2,1H3,(H,28,29)
InChIKeyOVYHKILUUVXZJK-UHFFFAOYSA-N
XLogP4.29
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The IUPAC name of 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (CID 59744328) is 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The canonical SMILES for 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is COc1ccc(-c2c(Cl)c(CN3C(=O)COC3=O)nc3sc4c(c23)CCC(C(=O)O)C4)cc1.
What is the InChIKey of 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The InChIKey is OVYHKILUUVXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(22(28)29)8-16(14)33-21(19)25-15(20(18)24)9-26-17(27)10-32-23(26)30/h2-3,5-6,12H,4,7-10H2,1H3,(H,28,29).
What are the key properties of 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid has a molecular weight of 486.93 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 59744328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).